Information card for entry 7032941

Structure parameters

• Formula: C28 H40 Cl3 N Nb O2
• Calculated formula: C28 H40 Cl3 N Nb O2
• SMILES: CC(c1c2c(N3[Nb](Cl)(Cl)(O2)(Oc2c3cc(cc2C(C)(C)C)C(C)(C)C)Cl)cc(c1)C(C)(C)C)(C)C
• Title of publication: Metal effects on ligand non-innocence in Group 5 complexes of the redox-active [ONO] pincer ligand.
• Authors of publication: Hananouchi, Steven; Krull, Brandon T.; Ziller, Joseph W.; Furche, Filipp; Heyduk, Alan F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 48
• Pages of publication: 17991 - 18000
• a: 18.7255 ± 0.0012 Å
• b: 27.2787 ± 0.0017 Å
• c: 11.955 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6106.7 ± 0.7 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.022
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections included in the refinement: 0.0473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No